1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea

• ChemBase编号: 563495
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N(Cc2n(ccn2)CC)C)cc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-5-25-11-10-21-19(25)14-24(4)20(27)22-18-8-6-17(7-9-18)13-26-16(3)12-15(2)23-26/h6-12H,5,13-14H2,1-4H3,(H,22,27)
• InChIKey: BXWMAJPEGYWGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[(1-ethylimidazol-2-yl)methyl]-3-methylurea
• 别名: N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.473136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5310731
• LogD (pH = 7.4): 2.0510185
• Log P: 2.067681
• 摩尔折射率: 119.188 cm^3
• 极化性: 39.87909 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6